NP-MRD: Showing NP-Card for 2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid (NP0040352)

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Record Information

Version

2.0

Created at

2021-06-20 22:32:29 UTC

Updated at

2021-06-30 00:14:13 UTC

NP-MRD ID

NP0040352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid

Provided By

JEOL Database JEOL Logo

Description

2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid is found in Combretum quadrangulare , Pteleopsis suberosa Engl.et Diels , Quercus ilex , Rosa laevigata, Rosa multiflora , Rubus ellipticus var.obcordatus , Terminalia arjuna , Terminalia fagifolia and Terminalia sericea . 2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid was first documented in 2011 (Zeng, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100323D          

 84 88  0  0  0  0            999 V2000
   -5.2543   -1.2656    2.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.1256    3.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7681    0.2117    4.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179    1.2290    2.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5201    1.3528    0.9662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0782    1.6025    0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6852    3.0134    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    3.3158    1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    3.9949    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.5030   -1.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6785    1.7472   -1.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5468    0.8350   -1.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7948   -0.6034   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.7489    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.8161    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    0.9089    0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0324    0.6523   -0.7293 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5414    0.7843   -1.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1600    2.1677   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.2905   -0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7998   -0.4903   -1.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4198   -1.6076   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -0.8069   -2.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1730   -2.1131   -2.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.2330   -3.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7876    1.5302   -3.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.3835   -4.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4797    0.5825   -5.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.4505   -2.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5946    1.3978   -3.5387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1523    1.1940   -3.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0799    1.4082   -1.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0059    2.9427   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.5308    1.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2398    0.3289    2.5762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4775   -0.8251    2.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -1.4407    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -1.3738    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -2.0717    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    0.1304    4.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.5903    5.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    1.1668    4.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    2.1938    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640    1.0355    2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    0.4444    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788    2.1698    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    4.8179    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.5167   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    2.2270   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    2.8024   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    1.6340   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -1.0465   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -0.6101   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -1.2989   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    0.7725    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.8934    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8154   -0.4164   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    2.1219   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    2.5931    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    2.9059   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.2570   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.0343    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    0.3771   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.4108    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -0.8988   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -2.6470   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    2.3374   -4.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    1.8949   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.3621   -4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.8743   -5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -1.1447   -4.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    1.0224   -6.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.5418   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    2.4460   -3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.1799   -4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.8485   -3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.1719   -3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    3.5052   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    3.3469   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.2130   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.4379    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.1888    3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.7641    3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 34  6  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
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  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 35  1  0  0  0  0
 18 29  1  0  0  0  0
 23 24  1  0  0  0  0
 18 19  1  6  0  0  0
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 32 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  2  0  0  0  0
 21 22  1  0  0  0  0
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 21 23  1  0  0  0  0
  2  1  1  1  0  0  0
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  6  7  1  6  0  0  0
 23 25  1  0  0  0  0
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 18 17  1  0  0  0  0
  7  9  1  0  0  0  0
 35 34  1  0  0  0  0
 14 34  1  0  0  0  0
  2  3  1  0  0  0  0
 12 11  1  0  0  0  0
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 11 10  1  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.2543   -1.2656    2.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.1256    3.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7681    0.2117    4.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179    1.2290    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201    1.3528    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.6025    0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6852    3.0134    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    3.3158    1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    3.9949    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.5030   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    1.7472   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.8350   -1.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7948   -0.6034   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.7489    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.8161    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    0.9089    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5414    0.7843   -1.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1600    2.1677   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.2905   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -0.4903   -1.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4198   -1.6076   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8034   -0.3835   -4.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    0.5825   -5.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.4505   -2.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4775   -0.8251    2.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8154   -0.4164   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    2.1219   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    2.5931    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    2.9059   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.2570   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.0343    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    0.3771   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.4108    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -0.8988   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -2.6470   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    2.3374   -4.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    1.8949   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.3621   -4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.8743   -5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -1.1447   -4.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    1.0224   -6.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.5418   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    2.4460   -3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.1799   -4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.8485   -3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.1719   -3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    3.5052   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    3.3469   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.2130   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.4379    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.1888    3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.7641    3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0
 34  6  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 32  1  0
 25 29  1  0
 18 20  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 35  1  0
 18 29  1  0
 23 24  1  0
 18 19  1  6
 17 16  1  0
 32 33  1  6
 32 12  1  0
 12 13  1  6
 14 15  2  0
 21 22  1  0
 15 16  1  0
 25 27  1  6
 14 12  1  0
 25 26  1  0
 21 23  1  0
  2  1  1  1
 21 20  1  0
  6  7  1  6
 23 25  1  0
  7  8  2  0
 18 17  1  0
  7  9  1  0
 35 34  1  0
 14 34  1  0
  2  3  1  0
 12 11  1  0
 27 28  1  0
 11 10  1  0
 35 36  1  0
 21 64  1  6
 23 66  1  6
 20 62  1  0
 20 63  1  0
 29 74  1  1
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 17 58  1  1
 15 55  1  0
 16 56  1  0
 16 57  1  0
 11 50  1  0
 11 51  1  0
 10 48  1  0
 10 49  1  0
 34 82  1  6
  5 45  1  0
  5 46  1  0
  4 43  1  0
  4 44  1  0
 35 83  1  1
 24 67  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 22 65  1  0
 27 71  1  0
 27 72  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  9 47  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 28 73  1  0
 36 84  1  0
M  END


  Mrv1652306212100323D          

 84 88  0  0  0  0            999 V2000
   -5.2543   -1.2656    2.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.1256    3.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7681    0.2117    4.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179    1.2290    2.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5201    1.3528    0.9662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0782    1.6025    0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6852    3.0134    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    3.3158    1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    3.9949    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.5030   -1.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6785    1.7472   -1.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5468    0.8350   -1.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7948   -0.6034   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.7489    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.8161    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    0.9089    0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0324    0.6523   -0.7293 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5414    0.7843   -1.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1600    2.1677   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.2905   -0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7998   -0.4903   -1.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4198   -1.6076   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -0.8069   -2.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1730   -2.1131   -2.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.2330   -3.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7876    1.5302   -3.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.3835   -4.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4797    0.5825   -5.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.4505   -2.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5946    1.3978   -3.5387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1523    1.1940   -3.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0799    1.4082   -1.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0059    2.9427   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.5308    1.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2398    0.3289    2.5762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4775   -0.8251    2.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -1.4407    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -1.3738    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -2.0717    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    0.1304    4.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.5903    5.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    1.1668    4.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    2.1938    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640    1.0355    2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    0.4444    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788    2.1698    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    4.8179    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.5167   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    2.2270   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    2.8024   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    1.6340   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -1.0465   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -0.6101   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -1.2989   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    0.7725    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.8934    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    0.1703    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -0.4164   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    2.1219   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    2.5931    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    2.9059   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.2570   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.0343    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    0.3771   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.4108    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -0.8988   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -2.6470   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    2.3374   -4.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    1.8949   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.3621   -4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.8743   -5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -1.1447   -4.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    1.0224   -6.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.5418   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    2.4460   -3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.1799   -4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.8485   -3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.1719   -3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    3.5052   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    3.3469   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.2130   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.4379    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.1888    3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.7641    3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 34  6  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 25 29  1  0  0  0  0
 18 20  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 35  1  0  0  0  0
 18 29  1  0  0  0  0
 23 24  1  0  0  0  0
 18 19  1  6  0  0  0
 17 16  1  0  0  0  0
 32 33  1  6  0  0  0
 32 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  2  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 25 27  1  6  0  0  0
 14 12  1  0  0  0  0
 25 26  1  0  0  0  0
 21 23  1  0  0  0  0
  2  1  1  1  0  0  0
 21 20  1  0  0  0  0
  6  7  1  6  0  0  0
 23 25  1  0  0  0  0
  7  8  2  0  0  0  0
 18 17  1  0  0  0  0
  7  9  1  0  0  0  0
 35 34  1  0  0  0  0
 14 34  1  0  0  0  0
  2  3  1  0  0  0  0
 12 11  1  0  0  0  0
 27 28  1  0  0  0  0
 11 10  1  0  0  0  0
 35 36  1  0  0  0  0
 21 64  1  6  0  0  0
 23 66  1  6  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 29 74  1  1  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 17 58  1  1  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 34 82  1  6  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
 35 83  1  1  0  0  0
 24 67  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 22 65  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  9 47  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 28 73  1  0  0  0  0
 36 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21+,22-,23+,26+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
IFIQVSCCFRXSJV-VFRVZZRLSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.1882552006162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,6aS,6bR,8aR,9R,10S,11R,12aR,12bR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.086301332666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.498790493866398

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643560790959875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
138.19920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,6aS,6bR,8aR,9R,10S,11R,12aR,12bR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.2543   -1.2656    2.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.1256    3.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7681    0.2117    4.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179    1.2290    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201    1.3528    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.6025    0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6852    3.0134    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    3.3158    1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    3.9949    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.5030   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    1.7472   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.8350   -1.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5414    0.7843   -1.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1600    2.1677   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.2905   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7876    1.5302   -3.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.3835   -4.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    0.5825   -5.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.4505   -2.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5946    1.3978   -3.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    1.1940   -3.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    1.4082   -1.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0059    2.9427   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.5308    1.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2398    0.3289    2.5762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4775   -0.8251    2.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -1.4407    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -1.3738    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -2.0717    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    0.1304    4.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.5903    5.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    1.1668    4.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    2.1938    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640    1.0355    2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227    0.4444    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788    2.1698    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    4.8179    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.5167   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    2.2270   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    2.8024   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    1.6340   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -1.0465   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -0.6101   -2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -1.2989   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    0.7725    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.8934    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    0.1703    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -0.4164   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    2.1219   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    2.5931    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    2.9059   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.2570   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.0343    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    0.3771   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.4108    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -0.8988   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -2.6470   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    2.3374   -4.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    1.8949   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.3621   -4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.8743   -5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -1.1447   -4.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    1.0224   -6.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.5418   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    2.4460   -3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.1799   -4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.8485   -3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.1719   -3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    3.5052   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    3.3469   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.2130   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.4379    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.1888    3.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.7641    3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0
 34  6  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 32  1  0
 25 29  1  0
 18 20  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
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 18 29  1  0
 23 24  1  0
 18 19  1  6
 17 16  1  0
 32 33  1  6
 32 12  1  0
 12 13  1  6
 14 15  2  0
 21 22  1  0
 15 16  1  0
 25 27  1  6
 14 12  1  0
 25 26  1  0
 21 23  1  0
  2  1  1  1
 21 20  1  0
  6  7  1  6
 23 25  1  0
  7  8  2  0
 18 17  1  0
  7  9  1  0
 35 34  1  0
 14 34  1  0
  2  3  1  0
 12 11  1  0
 27 28  1  0
 11 10  1  0
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 21 64  1  6
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 15 55  1  0
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 34 82  1  6
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  4 43  1  0
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 35 83  1  1
 24 67  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 33 79  1  0
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 33 81  1  0
 13 52  1  0
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 27 71  1  0
 27 72  1  0
 26 68  1  0
 26 69  1  0
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  1 37  1  0
  1 38  1  0
  1 39  1  0
  9 47  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 28 73  1  0
 36 84  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.254  -1.266   2.659  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.709   0.126   3.058  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.768   0.212   4.599  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.618   1.229   2.484  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.520   1.353   0.966  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.078   1.603   0.475  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.685   3.013   0.934  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.028   3.316   1.916  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.221   3.995   0.179  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.069   1.503  -1.071  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.679   1.747  -1.660  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.547   0.835  -1.090  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.795  -0.603  -1.640  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.670   0.749   0.454  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.578   0.816   1.241  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.844   0.909   0.780  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.032   0.652  -0.729  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.541   0.784  -1.240  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.160   2.168  -0.915  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.401  -0.291  -0.508  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.800  -0.490  -1.102  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.420  -1.608  -0.443  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.755  -0.807  -2.603  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.173  -2.113  -2.755  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.964   0.233  -3.450  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.788   1.530  -3.580  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.803  -0.384  -4.880  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.480   0.583  -5.876  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.547   0.451  -2.782  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.595   1.398  -3.539  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.152   1.194  -3.070  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.080   1.408  -1.549  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.006   2.943  -1.285  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.099   0.531   1.029  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.240   0.329   2.576  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.478  -0.825   2.965  0.00  0.00           O+0
HETATM   37  H   UNK     0      -5.202  -1.441   1.581  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.304  -1.374   2.958  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.697  -2.072   3.149  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.801   0.130   4.959  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.193  -0.590   5.074  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.368   1.167   4.957  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.366   2.194   2.943  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.664   1.036   2.755  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.923   0.444   0.501  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.179   2.170   0.643  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.902   4.818   0.606  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.432   0.517  -1.387  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.767   2.227  -1.511  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.460   2.802  -1.483  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.736   1.634  -2.750  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.722  -1.046  -1.265  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.900  -0.610  -2.729  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.995  -1.299  -1.371  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.677   0.773   2.321  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.211   1.893   1.080  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.420   0.170   1.348  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.815  -0.416  -0.864  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.240   2.122  -0.764  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.780   2.593   0.015  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.999   2.906  -1.702  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.879  -1.257  -0.512  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.513  -0.034   0.553  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.439   0.377  -0.917  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.429  -1.411   0.511  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.782  -0.899  -2.979  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.575  -2.647  -2.038  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.209   2.337  -4.040  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.170   1.895  -2.627  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.671   1.362  -4.208  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.730  -0.874  -5.201  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.016  -1.145  -4.894  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.305   1.022  -6.139  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.071  -0.542  -2.856  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.888   2.446  -3.443  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.599   1.180  -4.609  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.507   1.849  -3.653  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.109   0.172  -3.358  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.606   3.505  -2.009  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.997   3.347  -1.391  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.357   3.213  -0.285  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.408  -0.438   0.615  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.805   1.189   3.098  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.324  -0.764   3.922  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4   35    1    3                                             
CONECT    3    2   40   41   42                                             
CONECT    4    5    2   43   44                                             
CONECT    5    6    4   45   46                                             
CONECT    6   10   34    5    7                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   47                                                       
CONECT   10    6   11   48   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   32   13   14   11                                             
CONECT   13   12   52   53   54                                             
CONECT   14   15   12   34                                                  
CONECT   15   14   16   55                                                  
CONECT   16   17   15   56   57                                             
CONECT   17   32   16   18   58                                             
CONECT   18   20   29   19   17                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   21   62   63                                             
CONECT   21   22   23   20   64                                             
CONECT   22   21   65                                                       
CONECT   23   24   21   25   66                                             
CONECT   24   23   67                                                       
CONECT   25   29   27   26   23                                             
CONECT   26   25   68   69   70                                             
CONECT   27   25   28   71   72                                             
CONECT   28   27   73                                                       
CONECT   29   30   25   18   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   30   32   77   78                                             
CONECT   32   31   17   33   12                                             
CONECT   33   32   79   80   81                                             
CONECT   34    6   35   14   82                                             
CONECT   35    2   34   36   83                                             
CONECT   36   35   84                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
   -5.2543   -1.2656    2.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.1256    3.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7681    0.2117    4.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179    1.2290    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201    1.3528    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.6025    0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6852    3.0134    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    3.3158    1.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    3.9949    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    1.5030   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    1.7472   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8154   -0.4164   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    2.1219   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9988    2.9059   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -1.2570   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.0343    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4292   -1.4108    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -0.8988   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6707    1.3621   -4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 73  1  0
 36 84  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₆

Average Mass

504.7080 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

(1S,4aR,6aS,6bR,8aR,9R,10S,11R,12aR,12bR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1S,4aR,6aS,6bR,8aR,9R,10S,11R,12aR,12bR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21+,22-,23+,26+,27+,28-,29-,30+/m1/s1

InChI Key

IFIQVSCCFRXSJV-VFRVZZRLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Combretum quadrangulare	Plant	KNApSAcK
Pteleopsis suberosa Engl.et Diels	Plant	KNApSAcK
Quercus ilex	Plant	KNApSAcK
Rosa laevigata	JEOL database	Zeng, N., et al, J. Nat. Prod. 74, 732 (2011)
Rosa multiflora	Plant	KNApSAcK
Rubus ellipticus var.obcordatus	Plant	KNApSAcK
Terminalia arjuna	Plant	KNApSAcK
Terminalia fagifolia	Plant	KNApSAcK
Terminalia sericea	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.5	ALOGPS
logP	3.09	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.2 m³·mol⁻¹	ChemAxon
Polarizability	57.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zeng, N., et al. (2011). Zeng, N., et al, J. Nat. Prod. 74, 732 (2011). J. Nat. Prod..

Showing NP-Card for 2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid (NP0040352)

MOL for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)

3D MOL for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)

3D SDF for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)

3D-SDF for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)

PDB for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)

3D PDB for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)

SMILES for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)

INCHI for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)

Structure for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)

3D Structure for NP0040352 (2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid)